1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

C18H22ClN3O2 — CID 71151206

IUPAC1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
SMILESCOc1ccc2ncc(Cl)c(CCC34CCC(N)(CC3)CO4)c2n1
InChIInChI=1S/C18H22ClN3O2/c1-23-15-3-2-14-16(22-15)12(13(19)10-21-14)4-5-18-8-6-17(20,7-9-18)11-24-18/h2-3,10H,4-9,11,20H2,1H3
InChIKeyLFLSWGNCSQTPED-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.26
Rot. Bonds4

About 1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (PubChem CID 71151206) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.

Molecular Properties

Compound Name1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
PubChem CID71151206
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
SMILESCOc1ccc2ncc(Cl)c(CCC34CCC(N)(CC3)CO4)c2n1
InChIInChI=1S/C18H22ClN3O2/c1-23-15-3-2-14-16(22-15)12(13(19)10-21-14)4-5-18-8-6-17(20,7-9-18)11-24-18/h2-3,10H,4-9,11,20H2,1H3
InChIKeyLFLSWGNCSQTPED-UHFFFAOYSA-N
XLogP3.26
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The IUPAC name of 1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (CID 71151206) is 1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.
What is the SMILES notation for 1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The canonical SMILES for 1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is COc1ccc2ncc(Cl)c(CCC34CCC(N)(CC3)CO4)c2n1.
What is the InChIKey of 1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The InChIKey is LFLSWGNCSQTPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-23-15-3-2-14-16(22-15)12(13(19)10-21-14)4-5-18-8-6-17(20,7-9-18)11-24-18/h2-3,10H,4-9,11,20H2,1H3.
What are the key properties of 1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine has a molecular weight of 347.85 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is sourced from PubChem (CID 71151206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).